relentless.simulate.RunLangevinDynamics#

class relentless.simulate.RunLangevinDynamics(steps, timestep, T, friction, seed, analyzers=None)#

Perform a Langevin dynamics simulation.

Description.

Parameters:

  • steps (int) – Number of simulation time steps.

  • timestep (float) – Simulation time step.

  • T (float) – Temperature.

  • friction (float or dict) – Sets drag coefficient for each particle type (shared or per-type).

  • seed (int) – Seed used to randomly generate a uniform force.

  • analyzers (AnalysisOperation or list) – Analysis operations to perform with run (defaults to None).

Methods

Attributes

analyzers